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2-[(carboxymethyl)amino]benzoic acid

2-[(carboxymethyl)amino]benzoic acid ID: BBC/351
CAS:612-42-0
Supplier:Aronis

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SMILES:c1(C(=O)O)c(NCC(=O)O)cccc1	
FORMULA: C9H9NO4
MASS: 195.1721
EXACT MASS: 195.0531578
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3272     0.0000 
   C   3    1.3376     2.3133     0.0000 
   N   4    2.3086     2.6667     1.3365     0.0000 
   C   5    3.9905     3.5251     3.5236     2.3000     0.0000 
   O   6    2.2962     1.3250     3.5224     3.9917     4.6120     0.0000 
   O   7    4.7941     4.6115     3.9899     2.6534     1.3292     5.7994 
   C   8    2.6627     2.3107     2.3125     1.3308     1.3277     3.5222 
   O   9    2.3000     1.3293     2.6693     2.3092     2.3122     2.2999 
   O  10    4.7912     3.9926     4.6083     3.5107     1.3251     4.8001 
   C  11    1.3308     2.3042     2.3029     3.5215     5.3212     2.6580 
   C  12    2.3133     3.5266     1.3272     2.3083     4.6083     4.6095 
   C  13    2.3042     3.5172     2.6534     3.9899     6.0920     3.9852 
   C  14    2.6601     3.9873     2.2917     3.5154     5.7905     4.7887 

              O   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.3008     0.0000 
   O   9    3.5260     1.3375     0.0000 
   O  10    2.3004     2.2958     2.6633     0.0000 
   C  11    6.0924     3.9935     3.5180     6.0934     0.0000 
   C  12    4.7917     3.5245     3.9965     5.7944     2.6625     0.0000 
   C  13    6.6433     4.7957     4.6042     7.0316     1.3272     2.3029 
   C  14    6.0842     4.6042     4.7911     6.9000     2.2999     1.3242 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    1.3292     0.0000 



ATOMIC CHARGES
   C   1    0.0945679297
   C   2    0.3889983234
   C   3    0.0722878847
   N   4   -0.2254825888
   C   5    0.3864389921
   O   6   -0.2405047686
   O   7   -0.2436684982
   C   8    0.2257220886
   O   9   -0.2405047686
   O  10   -0.2436684982
   C  11    0.0078794318
   C  12    0.0163130271
   C  13    0.0002956743
   C  14    0.0013257706


BOND ANGLES
   2    1    3  Cac  Car  Car    120.481
   2    1   11  Cac  Car  Car    120.199
   3    1   11  Car  Car  Car    119.320
   1    2    6  Car  Cac O.co2    119.946
   1    2    9  Car  Cac O.co2    119.952
   6    2    9 O.co2  Cac O.co2    120.103
   1    3    4  Car  Car  Npl    119.389
   1    3   12  Car  Car  Car    120.481
   4    3   12  Npl  Car  Car    120.130
   3    4    8  Car  Npl   C3    120.220
   7    5    8 O.co2  Cac   C3    119.989
   8    5   10   C3  Cac O.co2    119.865
   7    5   10 O.co2  Cac O.co2    120.146
   4    8    5  Npl   C3  Cac    119.798
   1   11   13  Car  Car  Car    120.199
   3   12   14  Car  Car  Car    119.618
  11   13   14  Car  Car  Car    119.946
  12   14   13  Car  Car  Car    120.436


TORSION ANGLES
   6    2    1    3    179.974
   6    2    1   11      0.026
   9    2    1    3      0.026
   9    2    1   11    179.974
   4    3    1    2      0.026
   4    3    1   11    179.974
  12    3    1    2    179.974
  12    3    1   11      0.026
   8    4    3    1      0.026
   8    4    3   12    179.974
   7    5    8    4      0.026
  10    5    8    4    179.974
   5    8    4    3    179.974
  13   11    1    2    179.974
  13   11    1    3      0.026
  14   12    3    1      0.026
  14   12    3    4    179.974
  14   13   11    1      0.026
  12   14   13   11      0.026
   3   12   14   13      0.026